Li4Cr2Cu3Sb3O16

High-Entropy Materials HEA

MP-ID: mp-774683 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Cr2Cu3Sb3O16

MP-ID

mp-774683

Elements

Sites

Density

5.0947

g/cm³

Volume

307.58

Å³

Cell a

6.1046

Cell b

6.0168

Cell c

9.6334

α Angle

89.99

β Angle

88.29

γ Angle

119.57

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
9.19	9.6277	4.5	(0,0,1)
16.71	5.3065	11.0	(1,0,0)
16.93	5.2358	2.0	(1,-1,0)
16.94	5.2325	2.0	(0,1,0)
18.43	4.8139	100.0	(0,0,2)
18.82	4.7163	29.7	(1,0,1)
19.16	4.6323	19.5	(1,-1,1)
19.17	4.6307	19.4	(0,1,1)
19.37	4.5814	9.8	(1,0,-1)
19.43	4.5676	12.1	(1,-1,-1)
19.45	4.5648	12.1	(0,1,-1)
24.54	3.6279	9.3	(1,0,2)
24.92	3.5737	5.6	(1,-1,2)
24.92	3.5732	5.6	(0,1,2)
25.34	3.5145	4.2	(1,-1,-2)
25.35	3.5129	4.2	(0,1,-2)
25.40	3.5060	8.8	(1,0,-2)
31.15	2.8716	3.4	(1,-2,-1)
31.15	2.8713	3.4	(1,-2,1)
32.10	2.7888	5.5	(1,0,3)
32.48	2.7568	4.5	(1,-1,3)
32.48	2.7568	4.6	(0,1,3)
32.98	2.7160	5.9	(1,-1,-3)
32.99	2.7151	5.9	(0,1,-3)

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Energy Properties

Formation Energy/atom

-1.81393

eV/atom

Energy/atom

-6.48514

eV/atom

Energy above Hull

0.1019

eV/atom

Uncorrected Energy

-5.9498

eV/atom

Volume/atom

10.98

Å³

c/a Ratio

1.5781

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.6216

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2649

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5164

J/mol·K

Ω Parameter

1.2295

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.720%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9612

smaller = more stable mixing

VEC

4.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.227

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjsv aaadywmu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774683

Reference Citation

The crystal structure and related material properties of Li4Cr2Cu3Sb3O16 were obtained from the Materials Project database (MP-ID: mp-774683, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Li4Cr2Cu3Sb3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.10457174
_cell_length_b   6.01675794
_cell_length_c   9.63337781
_cell_angle_alpha   89.99010580
_cell_angle_beta   88.29468716
_cell_angle_gamma   119.56662269
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cr2Cu3Sb3O16
_chemical_formula_sum   'Li4 Cr2 Cu3 Sb3 O16'
_cell_volume   307.57512042
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.33927600  0.66963100  0.90448600  1.0
  Li  Li1  1  0.01127300  0.00545500  0.00515800  1.0
  Li  Li2  1  0.06548500  0.03286900  0.48048400  1.0
  Li  Li3  1  0.67983600  0.33985800  0.38488100  1.0
  Cr  Cr4  1  0.31601500  0.65805500  0.47797100  1.0
  Cr  Cr5  1  0.64333700  0.32179800  0.99553100  1.0
  Cu  Cu6  1  0.16611500  0.82969000  0.21150900  1.0
  Cu  Cu7  1  0.16620200  0.33657200  0.21153800  1.0
  Cu  Cu8  1  0.33700300  0.16842100  0.71977000  1.0
  Sb  Sb9  1  0.65267000  0.82634600  0.21551800  1.0
  Sb  Sb10  1  0.83059600  0.66288700  0.71302400  1.0
  Sb  Sb11  1  0.83047800  0.16767100  0.71301700  1.0
  O  O12  1  0.15388200  0.83294100  0.60170700  1.0
  O  O13  1  0.04859600  0.52464200  0.34389700  1.0
  O  O14  1  0.33556700  0.66784000  0.10852300  1.0
  O  O15  1  0.98796000  0.99400400  0.30185300  1.0
  O  O16  1  0.97070700  0.98534000  0.82096900  1.0
  O  O17  1  0.15364800  0.32094200  0.60165800  1.0
  O  O18  1  0.49350600  0.96571900  0.35201900  1.0
  O  O19  1  0.49200700  0.52651400  0.35162400  1.0
  O  O20  1  0.32004800  0.15994100  0.09144100  1.0
  O  O21  1  0.68288600  0.84140400  0.59998200  1.0
  O  O22  1  0.52485200  0.48723600  0.83881000  1.0
  O  O23  1  0.52497200  0.03763800  0.83890300  1.0
  O  O24  1  0.69702900  0.34861900  0.59621200  1.0
  O  O25  1  0.80651000  0.66074700  0.09353800  1.0
  O  O26  1  0.96224100  0.48112000  0.84010400  1.0
  O  O27  1  0.80730300  0.14640400  0.09371600  1.0

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